scholarly journals THE APPLICATION OF GOLD SURFACES AND PARTICLES IN NANOTECHNOLOGY

2006 ◽  
Vol 13 (02n03) ◽  
pp. 297-307 ◽  
Author(s):  
M. J. FORD ◽  
C. MASENS ◽  
M. B. CORTIE
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Self Assembled Monolayers ◽  
Hydrogen Atoms ◽  
Gold Surfaces ◽  
Selective Functionalization ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Computational Predictions ◽  
Effect Of Surface

Gold is widely used in nanotechnology, for example as a substrate in forming self-assembled monolayers or as nanoparticles for their unique optical and chemical properties. In this paper we give an overview of the properties of gold relevant to its potential application in molecular-scale devices and present some of our recent computational predictions. Density functional calculations of molecular adsorption onto gold surfaces were used to investigate the effect of surface symmetry and identify new linking schemes for self-assembled monolayers. Adsorption energies of methylthiolate (SCH3) onto the (111), (100) and (110) surfaces of gold are predicted to be 39.3, 48.4 and 51.1 kcal/mol respectively and demonstrate that selective functionalization of the surfaces is possible. Phosphine molecules with at least two hydrogen atoms substituted for methyl groups are predicted to form Au – P surface bonds with energies of about 13–20 kcal/mol.

scholarly journals Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dimethyl Disulfide ◽  
Gold Surface ◽  
Self Assembled Monolayers ◽  
Dispersion Correction ◽  
Dissociative Chemisorption ◽  
Functional Theory ◽  
Assembled Monolayers ◽  
Self Assembled

Using sound physical principles we modify the DFT-D2 atom pairwise semiempirical dispersion correction to density functional theory to work for metallic systems and in particular self-assembled monolayers of thiols on gold surfaces. We test our approximation for two functionals PBE-D and revPBE-D for lattice parameters and cohesive energies for Ni, Pd, Pt, Cu, Ag, and Au, adsorption energies of CO on (111) surfaces of Pd, Pt, Cu, Ag, and Au, and adsorption energy of benzene on Ag(111) and Au(111). Agreement with experimental data is substantially improved. We apply the method to self-assembled monolayers of alkanethiols on Au(111) and find reasonable agreement for PBE-D and revPBE-D for both physisorption of n-alkanethiols as well as dissociative chemisorption of dimethyl disulfide as an Au-adatom-dithiolate complex. By modifying the C6 coefficient for Au, we obtain quantitative agreement for physisorption and chemisorption for both PBE-D and revPBE-D using the same set of parameters. Our results confirm that inclusion of dispersion forces is crucial for any quantitative analysis of the thiol and thiolate bonds to the gold surface using quantum chemical calculations.

scholarly journals Self-Assembled Monolayers of Carbohydrate Derivatives on Gold Surfaces

Carbohydrate ◽  
10.5772/66194 ◽  
2017 ◽  
Author(s):  
Jay K. Bhattarai ◽  
Dharmendra Neupane ◽  
Vasilii Mikhaylov ◽  
Alexei V. Demchenko ◽  
Keith J. Stine
Keyword(s):  
Self Assembled Monolayers ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Photochromic dithienylethenes characterized by in situ irradiation NMR-spectroscopy and electrochemically induced responsiveness on gold substrates

2019 ◽  
Vol 7 (45) ◽  
pp. 14088-14097
Author(s):  
Jonas von Irmer ◽  
Florian Frieß ◽  
Dominik Herold ◽  
Jonas Kind ◽  
Christina M. Thiele ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Nmr Spectroscopy ◽  
Self Assembled Monolayers ◽  
Gold Surfaces ◽  
Gold Substrates ◽  
Assembled Monolayers ◽  
Self Assembled

The photochromic and electrochemical switching capabilities of two dithienylethenes with different substitutions and their self-assembled monolayers on gold surfaces are characterized by in situ NMR-spectroscopy and cyclic voltammetry.

Densely-packed self-assembled monolayers on gold surfaces from a conformationally constrained helical hexapeptide

2006 ◽  
Vol 600 (2) ◽  
pp. 409-416 ◽  
Author(s):  
Mariano Venanzi ◽  
Giuseppina Pace ◽  
Antonio Palleschi ◽  
Lorenzo Stella ◽  
Paola Castrucci ◽  
...  
Keyword(s):  
Self Assembled Monolayers ◽  
Gold Surfaces ◽  
Conformationally Constrained ◽  
Assembled Monolayers ◽  
Self Assembled

Self-assembled monolayers of enantiomerically functionalized periodic mesoporous organosilicas and the effect of surface chirality on cell adhesion behaviour

RSC Advances ◽  
2015 ◽  
Vol 5 (8) ◽  
pp. 5704-5710 ◽  
Author(s):  
N. S. Kehr ◽  
H.-J. Galla ◽  
K. Riehemann ◽  
H. Fuchs
Keyword(s):  
Cell Adhesion ◽  
Cell Types ◽  
Fluorescent Dye ◽  
Self Assembled Monolayers ◽  
Periodic Mesoporous Organosilicas ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Mesoporous Organosilicas ◽  
Different Cell Types ◽  
Effect Of Surface

Enantioselective functionalization of fluorescent dye loaded periodic mesoporous organosilicas withd(l)-mannose and the preparation of their self-assembled monolayers are described. Stereoselective interactions of these monolayers with different cell types are demonstrated.

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